N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide

C26H27N7O — CID 122474344

IUPACN-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2ncn3cnc(Nc4ccc(N5CCN(C)CC5)cc4)cc23)c1
InChIInChI=1S/C26H27N7O/c1-3-25(34)30-21-6-4-5-19(15-21)26-23-16-24(27-17-33(23)18-28-26)29-20-7-9-22(10-8-20)32-13-11-31(2)12-14-32/h3-10,15-18,29H,1,11-14H2,2H3,(H,30,34)
InChIKeyZKCBUZNVMKGUNQ-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.02
Rot. Bonds6

About N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 122474344) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID122474344
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC NameN-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2ncn3cnc(Nc4ccc(N5CCN(C)CC5)cc4)cc23)c1
InChIInChI=1S/C26H27N7O/c1-3-25(34)30-21-6-4-5-19(15-21)26-23-16-24(27-17-33(23)18-28-26)29-20-7-9-22(10-8-20)32-13-11-31(2)12-14-32/h3-10,15-18,29H,1,11-14H2,2H3,(H,30,34)
InChIKeyZKCBUZNVMKGUNQ-UHFFFAOYSA-N
XLogP4.02
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide
CID 134511887
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667
(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
CID 144797268
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
N-[3-[[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 163216075

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 122474344) is N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2ncn3cnc(Nc4ccc(N5CCN(C)CC5)cc4)cc23)c1.
What is the InChIKey of N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is ZKCBUZNVMKGUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-3-25(34)30-21-6-4-5-19(15-21)26-23-16-24(27-17-33(23)18-28-26)29-20-7-9-22(10-8-20)32-13-11-31(2)12-14-32/h3-10,15-18,29H,1,11-14H2,2H3,(H,30,34).
What are the key properties of N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 453.55 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122474344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).